1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene

C17H14N2O8S2 — CID 72826289

IUPAC1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene
SMILESO=[N+]([O-])c1ccc(C=CS(=O)(=O)CS(=O)(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H14N2O8S2/c20-18(21)16-5-1-14(2-6-16)9-11-28(24,25)13-29(26,27)12-10-15-3-7-17(8-4-15)19(22)23/h1-12H,13H2
InChIKeyMVIIGYFMTAZCON-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.93
Rot. Bonds8

About 1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene

1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene (PubChem CID 72826289) has the molecular formula C17H14N2O8S2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene
PubChem CID72826289
Molecular FormulaC17H14N2O8S2
Molecular Weight438.44 g/mol
Exact Mass438.02
IUPAC Name1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene
SMILESO=[N+]([O-])c1ccc(C=CS(=O)(=O)CS(=O)(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H14N2O8S2/c20-18(21)16-5-1-14(2-6-16)9-11-28(24,25)13-29(26,27)12-10-15-3-7-17(8-4-15)19(22)23/h1-12H,13H2
InChIKeyMVIIGYFMTAZCON-UHFFFAOYSA-N
XLogP2.93
TPSA154.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene?
The IUPAC name of 1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene (CID 72826289) is 1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene.
What is the SMILES notation for 1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene?
The canonical SMILES for 1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene is O=[N+]([O-])c1ccc(C=CS(=O)(=O)CS(=O)(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene?
The InChIKey is MVIIGYFMTAZCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O8S2/c20-18(21)16-5-1-14(2-6-16)9-11-28(24,25)13-29(26,27)12-10-15-3-7-17(8-4-15)19(22)23/h1-12H,13H2.
What are the key properties of 1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene?
1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene has a molecular weight of 438.44 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[2-[2-(4-nitrophenyl)ethenylsulfonylmethylsulfonyl]ethenyl]benzene is sourced from PubChem (CID 72826289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).